N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 492788
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)CCc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-25(22,23)20-8-9-24-12(11-20)10-17-16(21)7-6-15-13-4-2-3-5-14(13)18-19-15/h12H,2-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: UKKDBUQYYWSUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.013914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5516059
• LogD (pH = 7.4): -0.55141413
• Log P: -0.5514117
• 摩尔折射率: 94.0988 cm^3
• 极化性: 36.779064 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5